methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H47N11O6S2 — CID 58566058

About methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58566058) has the molecular formula C41H47N11O6S2 and a molecular weight of 854.03 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58566058
• Molecular Formula: C41H47N11O6S2
• Molecular Weight: 854.03 g/mol
• Exact Mass: 853.32
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(N5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4scnc34)c3ncsc23)[nH]1)C(C)C
• InChI: InChI=1S/C41H47N11O6S2/c1-21(2)30(48-40(55)57-5)37(53)50-14-7-9-29(50)36-42-17-27(46-36)25-12-10-23(32-34(25)59-19-44-32)24-11-13-26(35-33(24)45-20-60-35)28-18-43-39(47-28)52-16-8-15-51(52)38(54)31(22(3)4)49-41(56)58-6/h10-13,17-22,29-31H,7-9,14-16H2,1-6H3,(H,42,46)(H,43,47)(H,48,55)(H,49,56)/t29-,30?,31-/m0/s1
• InChIKey: GMICJTVJHYZBMP-GAVYTZHXSA-N
• XLogP: 6.73
• TPSA: 203.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.03
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58566058) is methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(N5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4scnc34)c3ncsc23)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GMICJTVJHYZBMP-GAVYTZHXSA-N. The full InChI is InChI=1S/C41H47N11O6S2/c1-21(2)30(48-40(55)57-5)37(53)50-14-7-9-29(50)36-42-17-27(46-36)25-12-10-23(32-34(25)59-19-44-32)24-11-13-26(35-33(24)45-20-60-35)28-18-43-39(47-28)52-16-8-15-51(52)38(54)31(22(3)4)49-41(56)58-6/h10-13,17-22,29-31H,7-9,14-16H2,1-6H3,(H,42,46)(H,43,47)(H,48,55)(H,49,56)/t29-,30?,31-/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 854.03 g/mol, XLogP of 6.73, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[7-[2-[2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrazolidin-1-yl]-1H-imidazol-5-yl]-1,3-benzothiazol-4-yl]-1,3-benzothiazol-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58566058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).